| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)NC(=O)CN1CCN(CC1)C(=O)NC2CCN(CC2)c3cccc[nH+]3 |
| Molar mass | 389.2665 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.27384 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.579025 |
| InChI | InChI=1/C20H33N6O2/c1-16(2)22-19(27)15-24-11-13-26(14-12-24)20(28)23-17-6-9-25(10-7-17)18-5-3-4-8-21-18/h3-5,8,16-17,21H,6-7,9-15H2,1-2H3,(H,22,27)(H,23,28)/f/h22-23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1252.274162 |
| Input SMILES | CC(NC(=O)CN1CCN(CC1)C(=O)NC1CCN(CC1)c1cccc[nH+]1)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C20H33N6O2/c1-16(2)22-19(27)15-24-11-13-26(14-12-24)20(28)23-17-6-9-25(10-7-17)18-5-3-4-8-21-18/h3-5,8,16-17,21H,6-7,9-15H2,1-2H3,(H,22,27)(H,23,28) |
| Total Energy | -1252.248083 |
| Entropy | 2.967265D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1252.247139 |
| Standard InChI Key | InChIKey=WEWIUANQFUCTFE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)CN1CCN(CC1)C(=O)NC2CCN(CC2)[C]3NC=CC=C3 |
| SMILES | CC(NC(=O)CN1CCN(CC1)C(=O)N[C@@H]1CC[N@@]([C]2[CH]=[CH][CH]=CN2)CC1)C |
| Gibbs energy | -1252.335608 |
| Thermal correction to Energy | 0.605104 |
| Thermal correction to Enthalpy | 0.606048 |
| Thermal correction to Gibbs energy | 0.517579 |
