| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CN3C(=O)[C@H]4[C@@H]5C[C@H]([C@@H]4C3=O)C=C5 |
| Molar mass | 493.19613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.25645 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.55062 |
| InChI | InChI=1/C25H29N5O6/c1-36-10-9-28(17(31)13-30-23(33)18-15-7-8-16(11-15)19(18)24(30)34)20-21(26)29(25(35)27-22(20)32)12-14-5-3-2-4-6-14/h2-8,15-16,18-21H,9-13,26H2,1H3,(H,27,32,35)/t15-,16+,18-,19-,20-,21+/m0/s1/f/h27H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1683.308626 |
| Input SMILES | COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C[C@H]2C=C1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H29N5O6/c1-36-10-9-28(17(31)13-30-23(33)18-15-7-8-16(11-15)19(18)24(30)34)20-21(26)29(25(35)27-22(20)32)12-14-5-3-2-4-6-14/h2-8,15-16,18-21H,9-13,26H2,1H3,(H,27,32,35)/t15-,16+,18-,19-,20-,21+/m0/s1 |
| Total Energy | -1683.279142 |
| Entropy | 3.203253D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1683.278198 |
| Standard InChI Key | InChIKey=VBJOAVKKUJNWLR-UDPGMGRYSA-N |
| Final Isomeric SMILES | COCCN([C@H]1[C@H](N)N(Cc2ccccc2)C(=O)NC1=O)C(=O)CN3C(=O)[C@H]4[C@H]5C[C@H](C=C5)[C@@H]4C3=O |
| SMILES | COCCN([C@@H]1C(=O)NC(=O)N([C@H]1N)Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C[C@H]2C=C1 |
| Gibbs energy | -1683.373703 |
| Thermal correction to Energy | 0.580104 |
| Thermal correction to Enthalpy | 0.581049 |
| Thermal correction to Gibbs energy | 0.485544 |
