| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1C[C@@H](C[C@H]2N1[C@@H](Cc3c2[nH]c4c3cccc4)C(=O)OC)[NH2+]CCN(C)C |
| Molar mass | 399.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50024 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.610623 |
| InChI | InChI=1/C23H35N4O2/c1-5-16-12-15(24-10-11-26(2)3)13-20-22-18(14-21(27(16)20)23(28)29-4)17-8-6-7-9-19(17)25-22/h6-9,15-16,20-21,25H,5,10-14,24H2,1-4H3/t15-,16+,20+,21-/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1258.059607 |
| Input SMILES | CC[C@@H]1C[C@H]([NH2+]CCN(C)C)C[C@H]2N1[C@@H](Cc1c2[nH]c2c1cccc2)C(=O)OC |
| Number of orbitals | 505 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C23H35N4O2/c1-5-16-12-15(24-10-11-26(2)3)13-20-22-18(14-21(27(16)20)23(28)29-4)17-8-6-7-9-19(17)25-22/h6-9,15-16,20-21,25H,5,10-14,24H2,1-4H3/t15-,16+,20+,21-/m0/s1 |
| Total Energy | -1258.032509 |
| Entropy | 2.931477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1258.031565 |
| Standard InChI Key | InChIKey=YMTGEJTYISBOHB-HDIOYNLWSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H](C[C@H]2N1[C@@H](CC3=C2N[C]4[CH][CH][CH][CH][C]34)C(=O)OC)[NH2]CCN(C)C |
| SMILES | COC(=O)[C@@H]1C[C]2=C([C@@H]3[N@@]1[C@H](CC)C[C@@H](C3)[NH2]CCN(C)C)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1258.118967 |
| Thermal correction to Energy | 0.637722 |
| Thermal correction to Enthalpy | 0.638666 |
| Thermal correction to Gibbs energy | 0.551264 |
