| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(c(c1=O)C#N)C)/C=C/2\C(=O)N(C(=S)S2)Cc3ccc4c(c3)OCO4)N5CCCCC5 |
| Molar mass | 522.13955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42105 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.527537 |
| InChI | InChI=1/C26H28N4O4S2/c1-3-29-23(28-9-5-4-6-10-28)18(16(2)19(13-27)24(29)31)12-22-25(32)30(26(35)36-22)14-17-7-8-20-21(11-17)34-15-33-20/h7-8,11-12,16,19H,3-6,9-10,14-15H2,1-2H3/b22-12+/t16-,19+/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2311.439723 |
| Input SMILES | N#Cc1c(C)c(/C=C\2/SC(=S)N(C2=O)Cc2ccc3c(c2)OCO3)c(n(c1=O)CC)N1CCCCC1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C26H28N4O4S2/c1-3-29-23(28-9-5-4-6-10-28)18(16(2)19(13-27)24(29)31)12-22-25(32)30(26(35)36-22)14-17-7-8-20-21(11-17)34-15-33-20/h7-8,11-12,16,19H,3-6,9-10,14-15H2,1-2H3/b22-12+/t16-,19+/m0/s1 |
| Total Energy | -2311.408565 |
| Entropy | 3.307027D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2311.407621 |
| Standard InChI Key | InChIKey=DQFVSWOJRUHNNT-QBZLRBDUSA-N |
| Final Isomeric SMILES | CCN1C(=O)[C@H](C#N)[C@@H](C)C(=C1N2CCCCC2)\C=C3\SC(=S)N(Cc4ccc5OCOc5c4)C3=O |
| SMILES | N#C[C@@H]1[C@@H](C)C(=C(N(C1=O)CC)N1CCCCC1)/C=C\1/SC(=S)N(C1=O)Cc1ccc2c(c1)OCO2 |
| Gibbs energy | -2311.50622 |
| Thermal correction to Energy | 0.558695 |
| Thermal correction to Enthalpy | 0.559639 |
| Thermal correction to Gibbs energy | 0.46104 |
