| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCCNC(=O)[C@@H]1C[C@H]2c3cccc4c3c(c[nH]4)C[C@@H]2[NH+](C1)CC=C |
| Molar mass | 382.27326 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41916 |
| Number of basis functions | 488 |
| Zero Point Vibrational Energy | 0.597883 |
| InChI | InChI=1/C23H34N4O/c1-4-10-27-15-17(23(28)24-9-6-11-26(2)3)12-19-18-7-5-8-20-22(18)16(14-25-20)13-21(19)27/h4-5,7-8,14,17,19,21,25-27H,1,6,9-13,15H2,2-3H3,(H,24,28)/t17-,19+,21+/m1/s1/f/h24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1182.371491 |
| Input SMILES | C=CC[NH+]1C[C@@H](C[C@@H]2[C@@H]1Cc1c[nH]c3c1c2ccc3)C(=O)NCCC[NH+](C)C |
| Number of orbitals | 488 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C23H34N4O/c1-4-10-27-15-17(23(28)24-9-6-11-26(2)3)12-19-18-7-5-8-20-22(18)16(14-25-20)13-21(19)27/h4-5,7-8,14,17,19,21,25-27H,1,6,9-13,15H2,2-3H3,(H,24,28)/t17-,19+,21+/m1/s1 |
| Total Energy | -1182.346287 |
| Entropy | 2.824350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1182.345343 |
| Standard InChI Key | InChIKey=ANXKFWVNHGITOU-LMNJBCLMSA-N |
| Final Isomeric SMILES | C[NH](C)CCCNC(=O)[C@@H]1C[C@H]2[C]3[CH][CH][CH][C]4NC=C(C[C@@H]2[NH](CC=C)C1)[C]34 |
| SMILES | C=CC[NH]1C[C@@H](C[C@@H]2[C@@H]1C[C]1=CN[C]3[C]1[C]2[CH][CH][CH]3)[C]([NH]CCC[NH](C)C)=O |
| Gibbs energy | -1182.429551 |
| Thermal correction to Energy | 0.623087 |
| Thermal correction to Enthalpy | 0.624031 |
| Thermal correction to Gibbs energy | 0.539823 |
