| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@]1(C(=O)N(C(=O)N1)CC[C@H]2CCC[NH+]2C)C3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)C |
| Molar mass | 498.30803 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9808 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.712718 |
| InChI | InChI=1/C27H40N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23,30H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)/t23-,27+/m1/s1/f/h28-29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1616.647754 |
| Input SMILES | CCC[C@]1(NC(=O)N(C1=O)CC[C@H]1CCC[NH+]1C)C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C27H40N5O4/c1-4-14-27(25(35)32(26(36)29-27)18-13-23-6-5-15-30(23)3)21-11-16-31(17-12-21)24(34)20-7-9-22(10-8-20)28-19(2)33/h7-10,21,23,30H,4-6,11-18H2,1-3H3,(H,28,33)(H,29,36)/t23-,27+/m1/s1 |
| Total Energy | -1616.614101 |
| Entropy | 3.469663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.613157 |
| Standard InChI Key | InChIKey=AVZQQFSYBFWOHX-KCWPFWIISA-N |
| Final Isomeric SMILES | CCC[C@]1(NC(=O)N(CC[C@H]2CCC[NH]2C)C1=O)C3CCN(CC3)C(=O)[C]4[CH][CH][C]([CH][CH]4)NC(C)=O |
| SMILES | CCC[C@]1([NH][C](=O)N(C1=O)CC[C@H]1CCC[NH]1C)[C@@H]1CCN(CC1)C(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C |
| Gibbs energy | -1616.716605 |
| Thermal correction to Energy | 0.746371 |
| Thermal correction to Enthalpy | 0.747315 |
| Thermal correction to Gibbs energy | 0.643867 |
