| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)CC(=O)N[C@H]2CCC[NH+](C2)Cc3ccc(cc3)CC(C)C)N |
| Molar mass | 384.27634 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0842 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.589795 |
| InChI | InChI=1/C22H34N5O/c1-16(2)11-18-6-8-19(9-7-18)13-26-10-4-5-20(14-26)24-22(28)15-27-21(23)12-17(3)25-27/h6-9,12,16,20,26H,4-5,10-11,13-15,23H2,1-3H3,(H,24,28)/t20-/m0/s1/f/h24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1199.243318 |
| Input SMILES | CC(Cc1ccc(cc1)C[NH+]1CCC[C@@H](C1)NC(=O)Cn1nc(cc1N)C)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H34N5O/c1-16(2)11-18-6-8-19(9-7-18)13-26-10-4-5-20(14-26)24-22(28)15-27-21(23)12-17(3)25-27/h6-9,12,16,20,26H,4-5,10-11,13-15,23H2,1-3H3,(H,24,28)/t20-/m0/s1 |
| Total Energy | -1199.216553 |
| Entropy | 2.994265D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1199.215609 |
| Standard InChI Key | InChIKey=COPXJUJWKMFCEV-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](N)N(CC(=O)N[C@H]2CCC[NH](C[C]3[CH][CH][C]([CH][CH]3)CC(C)C)C2)[N]1 |
| SMILES | CC(C[C]1[CH][CH][C]([CH][CH]1)C[NH]1CCC[C@@H](C1)NC(=O)CN1[N][C]([CH][C]1N)C)C |
| Gibbs energy | -1199.304883 |
| Thermal correction to Energy | 0.61656 |
| Thermal correction to Enthalpy | 0.617504 |
| Thermal correction to Gibbs energy | 0.528231 |
