| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc2cc([nH]c2c(c1)OC)C(=O)OCC(=O)Nc3c(ccs3)C(=O)N |
| Molar mass | 403.08381 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03031 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.366327 |
| InChI | InChI=1/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22)/f/h21H,19H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1701.21127 |
| Input SMILES | COc1cc(OC)cc2c1[nH]c(c2)C(=O)OCC(=O)Nc1sccc1C(=O)N |
| Number of orbitals | 458 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22) |
| Total Energy | -1701.186576 |
| Entropy | 2.868824D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1701.185632 |
| Standard InChI Key | InChIKey=DSKXCUKHCPPLLZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]2NC(=C[C]2[CH]1)C(=O)OCC(=O)N[C]3SC=C[C]3C(N)=O |
| SMILES | CO[C]1[CH][C]([CH][C]2[C]1NC(=[CH]2)C(=O)OCC(=O)N[C]1SC=[CH][C]1C(=O)N)OC |
| Gibbs energy | -1701.271166 |
| Thermal correction to Energy | 0.391021 |
| Thermal correction to Enthalpy | 0.391965 |
| Thermal correction to Gibbs energy | 0.306431 |
