| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1NC(=O)CSc2nnc(n2CC)[C@H](C(C)C)NC(=O)c3ccc4c(c3)OCO4 |
| Molar mass | 509.20968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52692 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.589296 |
| InChI | InChI=1/C26H35N5O4S/c1-5-17-9-7-8-10-19(17)27-22(32)14-36-26-30-29-24(31(26)6-2)23(16(3)4)28-25(33)18-11-12-20-21(13-18)35-15-34-20/h7-13,16,23-24,26,29-30H,5-6,14-15H2,1-4H3,(H,27,32)(H,28,33)/t23-,24-,26+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1971.253482 |
| Input SMILES | CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](C(C)C)NC(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H35N5O4S/c1-5-17-9-7-8-10-19(17)27-22(32)14-36-26-30-29-24(31(26)6-2)23(16(3)4)28-25(33)18-11-12-20-21(13-18)35-15-34-20/h7-13,16,23-24,26,29-30H,5-6,14-15H2,1-4H3,(H,27,32)(H,28,33)/t23-,24-,26+/m0/s1 |
| Total Energy | -1971.2198 |
| Entropy | 3.615965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1971.218856 |
| Standard InChI Key | InChIKey=KEVCRDYZGPXOHT-KYPHJKQUSA-N |
| Final Isomeric SMILES | CCN1[C@@H](NN[C@@H]1[C@@H](NC(=O)c2ccc3OCOc3c2)C(C)C)SCC(=O)Nc4ccccc4CC |
| SMILES | CCN1[C@H](SCC(=O)Nc2ccccc2CC)NN[C@@H]1[C@H](C(C)C)NC(=O)c1ccc2c(c1)OCO2 |
| Gibbs energy | -1971.326666 |
| Thermal correction to Energy | 0.622977 |
| Thermal correction to Enthalpy | 0.623922 |
| Thermal correction to Gibbs energy | 0.516112 |
