| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)N1CCC2(CC1)[NH2+][C@H](C(=O)N2Cc3ccccc3)Cc4ccccc4 |
| Molar mass | 435.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.014 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.628098 |
| InChI | InChI=1/C26H35N4O2/c1-25(2,3)28-24(32)29-16-14-26(15-17-29)27-22(18-20-10-6-4-7-11-20)23(31)30(26)19-21-12-8-5-9-13-21/h4-13,22H,14-19,27H2,1-3H3,(H,28,32)/t22-/m0/s1/f/h28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1371.701196 |
| Input SMILES | O=C1[C@H](Cc2ccccc2)[NH2+]C2(N1Cc1ccccc1)CCN(CC2)C(=O)NC(C)(C)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H35N4O2/c1-25(2,3)28-24(32)29-16-14-26(15-17-29)27-22(18-20-10-6-4-7-11-20)23(31)30(26)19-21-12-8-5-9-13-21/h4-13,22H,14-19,27H2,1-3H3,(H,28,32)/t22-/m0/s1 |
| Total Energy | -1371.673255 |
| Entropy | 3.052792D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1371.672311 |
| Standard InChI Key | InChIKey=UKQSCPKPGKXQMX-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)N1CCC2(CC1)[NH2][C@@H](C[C]3[CH][CH][CH][CH][CH]3)C(=O)N2C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C1[C@H](C[C]2[CH][CH][CH][CH][CH]2)[NH2]C2(N1C[C]1[CH][CH][CH][CH][CH]1)CCN(CC2)C(=O)NC(C)(C)C |
| Gibbs energy | -1371.76333 |
| Thermal correction to Energy | 0.656039 |
| Thermal correction to Enthalpy | 0.656984 |
| Thermal correction to Gibbs energy | 0.565965 |
