| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)c2nc(on2)C[NH+]3CCC(CC3)NC(=O)c4ccc(s4)C#N |
| Molar mass | 454.1549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.39493 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.484553 |
| InChI | InChI=1/C22H24N5O4S/c1-29-17-5-3-14(11-18(17)30-2)21-25-20(31-26-21)13-27-9-7-15(8-10-27)24-22(28)19-6-4-16(12-23)32-19/h3-6,11,15,27H,7-10,13H2,1-2H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1815.523672 |
| Input SMILES | COc1cc(ccc1OC)c1noc(n1)C[NH+]1CCC(CC1)NC(=O)c1ccc(s1)C#N |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H24N5O4S/c1-29-17-5-3-14(11-18(17)30-2)21-25-20(31-26-21)13-27-9-7-15(8-10-27)24-22(28)19-6-4-16(12-23)32-19/h3-6,11,15,27H,7-10,13H2,1-2H3,(H,24,28) |
| Total Energy | -1815.495623 |
| Entropy | 3.132517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1815.494679 |
| Standard InChI Key | InChIKey=LYECBGODYSNHPR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C]2[N]OC(=N2)C[NH]3CCC(CC3)NC(=O)c4sc(cc4)C#N |
| SMILES | N#CC1=[CH][CH]=C(S1)C(=O)N[C@@H]1CC[NH](CC1)CC1=[N][C]([N]O1)[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1815.588075 |
| Thermal correction to Energy | 0.512602 |
| Thermal correction to Enthalpy | 0.513546 |
| Thermal correction to Gibbs energy | 0.42015 |
