| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[NH+](C1)CCCNC(=O)c2ccc(cc2)n3c(c(cn3)C(=O)OC)N |
| Molar mass | 400.23487 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74868 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.547198 |
| InChI | InChI=1/C21H30N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15,25H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/t15-/m1/s1/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1308.829283 |
| Input SMILES | COC(=O)c1cnn(c1N)c1ccc(cc1)C(=O)NCCC[NH+]1CCC[C@H](C1)C |
| Number of orbitals | 495 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C21H30N5O3/c1-15-5-3-11-25(14-15)12-4-10-23-20(27)16-6-8-17(9-7-16)26-19(22)18(13-24-26)21(28)29-2/h6-9,13,15,25H,3-5,10-12,14,22H2,1-2H3,(H,23,27)/t15-/m1/s1 |
| Total Energy | -1308.802598 |
| Entropy | 2.998994D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1308.801654 |
| Standard InChI Key | InChIKey=OZSJKQWTYSWXBQ-OAHLLOKOSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][N]N([C]2[CH][CH][C]([CH][CH]2)C(=O)NCCC[NH]3CCC[C@@H](C)C3)[C]1N |
| SMILES | COC(=O)[C]1[CH][N][N@@]([C]1N)[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCC[NH]1CCC[C@H](C1)C |
| Gibbs energy | -1308.891069 |
| Thermal correction to Energy | 0.573882 |
| Thermal correction to Enthalpy | 0.574827 |
| Thermal correction to Gibbs energy | 0.485412 |
