| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1cc([nH+]c(n1)C)Nc2ccc(cc2)NS(=O)(=O)c3ccc4ccccc4c3 |
| Molar mass | 462.19637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57643 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.538272 |
| InChI | InChI=1/C25H28N5O2S/c1-4-30(5-2)25-17-24(26-18(3)27-25)28-21-11-13-22(14-12-21)29-33(31,32)23-15-10-19-8-6-7-9-20(19)16-23/h6-17,29H,4-5H2,1-3H3,(H2,26,27,28)/f/h26,28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1781.744974 |
| Input SMILES | CCN(c1cc(Nc2ccc(cc2)NS(=O)(=O)c2ccc3c(c2)cccc3)[nH+]c(n1)C)CC |
| Number of orbitals | 555 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H28N5O2S/c1-4-30(5-2)25-17-24(26-18(3)27-25)28-21-11-13-22(14-12-21)29-33(31,32)23-15-10-19-8-6-7-9-20(19)16-23/h6-17,29H,4-5H2,1-3H3,(H2,26,27,28) |
| Total Energy | -1781.716121 |
| Entropy | 3.165051D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1781.715176 |
| Standard InChI Key | InChIKey=FMURIQXSAQYDGA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][C](N[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][C]4C=CC=C[C]4C=C3)NC(=N1)C |
| SMILES | CC[N]([C]1[N]=C(C)N[C]([CH]1)N[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH]=[CH][C]2[C]([CH]1)[CH]=[CH][CH]=[CH]2)CC |
| Gibbs energy | -1781.809542 |
| Thermal correction to Energy | 0.567125 |
| Thermal correction to Enthalpy | 0.56807 |
| Thermal correction to Gibbs energy | 0.473704 |
