| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CC[NH+](CC1)C2=C(N(C(=S)C23CCCCC3)c4ccccc4Cl)NC56CC7CC(C5)CC(C7)C6 |
| Molar mass | 525.28187 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88964 |
| Number of basis functions | 632 |
| Zero Point Vibrational Energy | 0.741626 |
| InChI | InChI=1/C30H42ClN4S/c1-33-11-13-34(14-12-33)26-27(32-29-18-21-15-22(19-29)17-23(16-21)20-29)35(25-8-4-3-7-24(25)31)28(36)30(26)9-5-2-6-10-30/h3-4,7-8,21-23,32,34H,2,5-6,9-20H2,1H3/t21-,22+,23-,29- |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2234.332086 |
| Input SMILES | CN1CC[NH+](CC1)C1=C(NC23CC4CC(C3)CC(C2)C4)N(C(=S)C21CCCCC2)c1ccccc1Cl |
| Number of orbitals | 632 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C30H42ClN4S/c1-33-11-13-34(14-12-33)26-27(32-29-18-21-15-22(19-29)17-23(16-21)20-29)35(25-8-4-3-7-24(25)31)28(36)30(26)9-5-2-6-10-30/h3-4,7-8,21-23,32,34H,2,5-6,9-20H2,1H3/t21-,22+,23-,29- |
| Total Energy | -2234.302771 |
| Entropy | 3.055073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2234.301827 |
| Standard InChI Key | InChIKey=SIBVTNVJZASWPT-SJNZTUBNSA-N |
| Final Isomeric SMILES | CN1CC[NH](CC1)C2=C(NC34CC5CC(CC(C5)C3)C4)N(C(=S)C26CCCCC6)c7ccccc7Cl |
| SMILES | CN1CC[NH](CC1)C1=C(N[C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)N(C(=S)C21CCCCC2)c1ccccc1Cl |
| Gibbs energy | -2234.392914 |
| Thermal correction to Energy | 0.770941 |
| Thermal correction to Enthalpy | 0.771885 |
| Thermal correction to Gibbs energy | 0.680798 |
