| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1NC(=S)NC(=O)c3ccc4c(c3)OCO4)nn(n2)c5ccc(cc5)OC |
| Molar mass | 461.11578 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88173 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.426734 |
| InChI | InChI=1/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33)/f/h24-25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1850.756291 |
| Input SMILES | COc1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 537 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33) |
| Total Energy | -1850.729696 |
| Entropy | 3.019923D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1850.728752 |
| Standard InChI Key | InChIKey=TURCFVQOLHDPBV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2[N][C]3C=C(C)C(=C[C]3[N]2)NC(=S)NC(=O)[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[N@@]1[N][C]2[C]([N]1)[CH]=[C]([C](=[CH]2)C)NC(=S)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1850.818791 |
| Thermal correction to Energy | 0.453329 |
| Thermal correction to Enthalpy | 0.454273 |
| Thermal correction to Gibbs energy | 0.364234 |
