| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)NC(=O)CSc2nnc(n2N)N/N=C/c3ccc(c(c3)O)OC)OC |
| Molar mass | 473.14814 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58759 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.470364 |
| InChI | InChI=1/C20H23N7O5S/c1-30-13-5-7-16(31-2)14(9-13)23-18(29)11-33-20-26-25-19(27(20)21)24-22-10-12-4-6-17(32-3)15(28)8-12/h4-10,28H,11,21H2,1-3H3,(H,23,29)(H,24,25)/b22-10+/f/h23-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1923.113092 |
| Input SMILES | COc1ccc(c(c1)NC(=O)CSc1nnc(n1N)N/N=C/c1ccc(c(c1)O)OC)OC |
| Number of orbitals | 545 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C20H23N7O5S/c1-30-13-5-7-16(31-2)14(9-13)23-18(29)11-33-20-26-25-19(27(20)21)24-22-10-12-4-6-17(32-3)15(28)8-12/h4-10,28H,11,21H2,1-3H3,(H,23,29)(H,24,25)/b22-10+ |
| Total Energy | -1923.08202 |
| Entropy | 3.400067D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1923.081076 |
| Standard InChI Key | InChIKey=LBDWTYPVCPLQCF-LSHDLFTRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)NC(=O)CSC2=N[N][C](N\N=C\[C]3[CH][CH][C](OC)[C](O)[CH]3)N2N |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)NC(=O)CSC1=N[N][C](N1N)N/N=C/[C]1[CH][CH][C]([C]([CH]1)O)OC)OC |
| Gibbs energy | -1923.182449 |
| Thermal correction to Energy | 0.501436 |
| Thermal correction to Enthalpy | 0.50238 |
| Thermal correction to Gibbs energy | 0.401007 |
