| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H](CNC(=O)CCc2nc(no2)c3ccncc3)[NH+](C)C |
| Molar mass | 394.2243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84202 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.520031 |
| InChI | InChI=1/C22H28N5O2/c1-4-16-5-7-17(8-6-16)19(27(2)3)15-24-20(28)9-10-21-25-22(26-29-21)18-11-13-23-14-12-18/h5-8,11-14,19,27H,4,9-10,15H2,1-3H3,(H,24,28)/t19-/m1/s1/f/h24H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1270.644946 |
| Input SMILES | CCc1ccc(cc1)[C@H]([NH+](C)C)CNC(=O)CCc1onc(n1)c1ccncc1 |
| Number of orbitals | 491 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C22H28N5O2/c1-4-16-5-7-17(8-6-16)19(27(2)3)15-24-20(28)9-10-21-25-22(26-29-21)18-11-13-23-14-12-18/h5-8,11-14,19,27H,4,9-10,15H2,1-3H3,(H,24,28)/t19-/m1/s1 |
| Total Energy | -1270.618412 |
| Entropy | 3.090324D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1270.617467 |
| Standard InChI Key | InChIKey=SNLIQBMDFHCAOD-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C@@H](O)CN[C]1[N][C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2[C]4[N][C]([N]N14)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH](C)C)CNC(=O)CCC1=[N][C](=NO1)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1270.709605 |
| Thermal correction to Energy | 0.546565 |
| Thermal correction to Enthalpy | 0.547509 |
| Thermal correction to Gibbs energy | 0.455372 |
