| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NC(=S)Nc3cc(cc(c3)OC)OC)C |
| Molar mass | 485.1443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63793 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.514575 |
| InChI | InChI=1/C24H27N3O4S2/c1-15-10-16(2)23(17(3)11-15)27-33(28,29)22-8-6-18(7-9-22)25-24(32)26-19-12-20(30-4)14-21(13-19)31-5/h6-14,27H,1-5H3,(H2,25,26,32)/f/h25-26H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2181.77456 |
| Input SMILES | COc1cc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc2c(C)cc(cc2C)C)cc(c1)OC |
| Number of orbitals | 557 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H27N3O4S2/c1-15-10-16(2)23(17(3)11-15)27-33(28,29)22-8-6-18(7-9-22)25-24(32)26-19-12-20(30-4)14-21(13-19)31-5/h6-14,27H,1-5H3,(H2,25,26,32) |
| Total Energy | -2181.742977 |
| Entropy | 3.408620D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.742033 |
| Standard InChI Key | InChIKey=OJYQOPPVRASVGU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C]([CH]1)OC)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N[C]3[C](C)[CH][C](C)[CH][C]3C |
| SMILES | CO[C]1[CH][C]([CH][C]([CH]1)OC)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C |
| Gibbs energy | -2181.843661 |
| Thermal correction to Energy | 0.546158 |
| Thermal correction to Enthalpy | 0.547103 |
| Thermal correction to Gibbs energy | 0.445474 |
