| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)[N-]c3c(nccn3)OC |
| Molar mass | 472.07494 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.76117 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.399204 |
| InChI | InChI=1/C20H18N5O5S2/c1-29-16-6-4-3-5-15(16)18(26)24-20(31)23-13-7-9-14(10-8-13)32(27,28)25-17-19(30-2)22-12-11-21-17/h3-12H,1-2H3,(H2,23,24,26,31)/f/h23-24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2208.968491 |
| Input SMILES | COc1nccnc1[N-]S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c1ccccc1OC |
| Number of orbitals | 524 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C20H18N5O5S2/c1-29-16-6-4-3-5-15(16)18(26)24-20(31)23-13-7-9-14(10-8-13)32(27,28)25-17-19(30-2)22-12-11-21-17/h3-12H,1-2H3,(H2,23,24,26,31) |
| Total Energy | -2208.94084 |
| Entropy | 3.192219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2208.939895 |
| Standard InChI Key | InChIKey=DCHWDBWQFGVGRK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)[S]([O])(=O)[N][C]3[N][CH][CH][N][C]3OC |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N[C]([NH][C]1[CH][CH][C]([CH][CH]1)[S@]([N][C]1[N][CH][CH][N][C]1OC)([O])=O)=S |
| Gibbs energy | -2209.035071 |
| Thermal correction to Energy | 0.426856 |
| Thermal correction to Enthalpy | 0.4278 |
| Thermal correction to Gibbs energy | 0.332624 |
