| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)N2C(=O)c3ccccc3/C(=C/NNC(=O)C(=O)Nc4ccc(c(c4)C)C)/C2=O |
| Molar mass | 482.19541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35521 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.531435 |
| InChI | InChI=1/C28H26N4O4/c1-16-9-12-24(19(4)13-16)32-27(35)22-8-6-5-7-21(22)23(28(32)36)15-29-31-26(34)25(33)30-20-11-10-17(2)18(3)14-20/h5-15,29H,1-4H3,(H,30,33)(H,31,34)/b23-15-/f/h30-31H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1592.236467 |
| Input SMILES | Cc1ccc(c(c1)C)N1C(=O)/C(=C\NNC(=O)C(=O)Nc2ccc(c(c2)C)C)/c2c(C1=O)cccc2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H26N4O4/c1-16-9-12-24(19(4)13-16)32-27(35)22-8-6-5-7-21(22)23(28(32)36)15-29-31-26(34)25(33)30-20-11-10-17(2)18(3)14-20/h5-15,29H,1-4H3,(H,30,33)(H,31,34)/b23-15- |
| Total Energy | -1592.205232 |
| Entropy | 3.398524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.204287 |
| Standard InChI Key | InChIKey=ONSPZUOULZIZSN-HAHDFKILSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)N2C(=O)[C]3[CH][CH][CH][CH][C]3C(=C/NNC(=O)C(=O)N[C]4[CH][CH][C](C)[C](C)[CH]4)/C2=O |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)C)N1C(=O)/C(=C\NNC(=O)[C]([NH][C]2[CH][CH][C]([C]([CH]2)C)C)=O)/[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1592.305614 |
| Thermal correction to Energy | 0.562671 |
| Thermal correction to Enthalpy | 0.563615 |
| Thermal correction to Gibbs energy | 0.462288 |
