| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)CCCN3C(=O)/C(=C/C=C/c4ccccc4)/SC3=O |
| Molar mass | 502.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.39139 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.528293 |
| InChI | InChI=1/C27H26N4O4S/c1-19-24(26(34)31(29(19)2)21-14-7-4-8-15-21)28-23(32)17-10-18-30-25(33)22(36-27(30)35)16-9-13-20-11-5-3-6-12-20/h3-9,11-16H,10,17-18H2,1-2H3,(H,28,32)/b13-9+,22-16-/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1951.83951 |
| Input SMILES | O=C(Nc1c(=O)n(n(c1C)C)c1ccccc1)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)/C1=O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H26N4O4S/c1-19-24(26(34)31(29(19)2)21-14-7-4-8-15-21)28-23(32)17-10-18-30-25(33)22(36-27(30)35)16-9-13-20-11-5-3-6-12-20/h3-9,11-16H,10,17-18H2,1-2H3,(H,28,32)/b13-9+,22-16- |
| Total Energy | -1951.808619 |
| Entropy | 3.402012D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1951.807675 |
| Standard InChI Key | InChIKey=MLWDIGXQVSLDSC-SHWPBCIMSA-N |
| Final Isomeric SMILES | CN1N(C(=O)C(=C1C)NC(=O)CCCN2C(=O)S\C(=C/C=C/c3ccccc3)C2=O)c4ccccc4 |
| SMILES | O=C(Nc1c(=O)n(n(c1C)C)c1ccccc1)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)/C1=O |
| Gibbs energy | -1951.909106 |
| Thermal correction to Energy | 0.559184 |
| Thermal correction to Enthalpy | 0.560128 |
| Thermal correction to Gibbs energy | 0.458697 |
