| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1SCC(=O)Nc2cccc(c2)Cl)CNC(=O)c3ccc4c(c3)OCO4 |
| Molar mass | 473.09245 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49019 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.428385 |
| InChI | InChI=1/C21H20ClN5O4S/c1-2-27-18(10-23-20(29)13-6-7-16-17(8-13)31-12-30-16)25-26-21(27)32-11-19(28)24-15-5-3-4-14(22)9-15/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,28)/f/h23-24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2235.143399 |
| Input SMILES | CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc(c1)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H20ClN5O4S/c1-2-27-18(10-23-20(29)13-6-7-16-17(8-13)31-12-30-16)25-26-21(27)32-11-19(28)24-15-5-3-4-14(22)9-15/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,28) |
| Total Energy | -2235.115276 |
| Entropy | 3.257152D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2235.114332 |
| Standard InChI Key | InChIKey=HAOWFTHTAJRYHI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]([N]N=C1CNC(=O)[C]2[CH][CH][C]3OCO[C]3[CH]2)SCC(=O)N[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | CCN1C(=[N][N][C]1SCC(=O)N[C]1[CH][CH][CH][C]([CH]1)Cl)CNC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -2235.211444 |
| Thermal correction to Energy | 0.456507 |
| Thermal correction to Enthalpy | 0.457452 |
| Thermal correction to Gibbs energy | 0.360339 |
