| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)c2cnc(s2)Nc3cc(nc([nH+]3)C)N4CCN(CC4)CCO |
| Molar mass | 454.20252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.27166 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.534528 |
| InChI | InChI=1/C22H28N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H2,23,24,25,27)/f/h24,26-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1777.085158 |
| Input SMILES | OCCN1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2ccccc2C)[nH+]c(n1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H28N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H2,23,24,25,27) |
| Total Energy | -1777.056215 |
| Entropy | 3.202482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1777.055271 |
| Standard InChI Key | InChIKey=VOPYSPDEIIQOGI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=O)C2=C[N][C](N[C]3[CH][C](N=C(C)N3)N4CCN(CCO)CC4)S2 |
| SMILES | OCCN1CC[N]([C]2[N]=C(C)N[C]([CH]2)N[C]2[N][CH]=C(S2)C(=O)N[C]2[CH][CH][CH][CH][C]2C)CC1 |
| Gibbs energy | -1777.150753 |
| Thermal correction to Energy | 0.563471 |
| Thermal correction to Enthalpy | 0.564415 |
| Thermal correction to Gibbs energy | 0.468933 |
