| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CC(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4cccc(c4C)C |
| Molar mass | 434.28075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45589 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.640211 |
| InChI | InChI=1/C27H36N3O2/c1-19-8-6-10-23(21(19)3)16-29-26(32)24-17-30(18-27(24)11-13-28-14-12-27)25(31)15-22-9-5-4-7-20(22)2/h4-10,24H,11-18,28H2,1-3H3,(H,29,32)/t24-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1355.685869 |
| Input SMILES | O=C(N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cccc(c1C)C)Cc1ccccc1C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C27H36N3O2/c1-19-8-6-10-23(21(19)3)16-29-26(32)24-17-30(18-27(24)11-13-28-14-12-27)25(31)15-22-9-5-4-7-20(22)2/h4-10,24H,11-18,28H2,1-3H3,(H,29,32)/t24-/m0/s1 |
| Total Energy | -1355.656694 |
| Entropy | 3.214187D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.65575 |
| Standard InChI Key | InChIKey=HCFVUCQLNRNJBZ-DEOSSOPVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)C[C]4[CH][CH][CH][CH][C]4C)[C]1C |
| SMILES | O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][CH][C]([C]1C)C)=O)C[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1355.751581 |
| Thermal correction to Energy | 0.669387 |
| Thermal correction to Enthalpy | 0.670331 |
| Thermal correction to Gibbs energy | 0.574499 |
