| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(c(c1OC)OC)CNC(=O)CSc2nc([nH]n2)c3ccccc3)C(=O)[O-] |
| Molar mass | 457.11818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.21724 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.439218 |
| InChI | InChI=1/C21H21N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,25)/f/h22,24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1871.525272 |
| Input SMILES | COc1c(CNC(=O)CSc2n[nH]c(n2)c2ccccc2)c(cc(c1OC)OC)C(=O)[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H21N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,25) |
| Total Energy | -1871.496093 |
| Entropy | 3.245413D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1871.495149 |
| Standard InChI Key | InChIKey=DVNDWTJRQZLLCO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([C](CNC(=O)CS[C]2[N]N[C]([N]2)[C]3[CH][CH][CH][CH][CH]3)[C](OC)[C]1OC)C([O])=O |
| SMILES | CO[C]1[C]([C]([CH][C]([C]1OC)OC)[C]([O])=O)C[NH][C](=O)CS[C]1[N]N[C]([N]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1871.591911 |
| Thermal correction to Energy | 0.468396 |
| Thermal correction to Enthalpy | 0.469341 |
| Thermal correction to Gibbs energy | 0.372578 |
