| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(C[C@H]1COc2ccccc2O1)C(=O)NC3CC[NH+](CC3)CC(=O)Nc4ccccc4 |
| Molar mass | 453.25018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18786 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.609807 |
| InChI | InChI=1/C25H33N4O4/c1-2-29(16-21-18-32-22-10-6-7-11-23(22)33-21)25(31)27-20-12-14-28(15-13-20)17-24(30)26-19-8-4-3-5-9-19/h3-11,20-21,28H,2,12-18H2,1H3,(H,26,30)(H,27,31)/t21-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1482.404807 |
| Input SMILES | CCN(C(=O)NC1CC[NH+](CC1)CC(=O)Nc1ccccc1)C[C@H]1COc2c(O1)cccc2 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O4/c1-2-29(16-21-18-32-22-10-6-7-11-23(22)33-21)25(31)27-20-12-14-28(15-13-20)17-24(30)26-19-8-4-3-5-9-19/h3-11,20-21,28H,2,12-18H2,1H3,(H,26,30)(H,27,31)/t21-/m0/s1 |
| Total Energy | -1482.376238 |
| Entropy | 3.187456D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.375294 |
| Standard InChI Key | InChIKey=GAPHAAYHVCTWSI-NRFANRHFSA-N |
| Final Isomeric SMILES | CCN(C[C@H]1CO[C]2[CH][CH][CH][CH][C]2O1)C(=O)NC3CC[NH](CC3)CC(=O)N[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCN(C(=O)NC1CC[NH](CC1)C[C]([NH][C]1[CH][CH][CH][CH][CH]1)=O)C[C@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1482.470328 |
| Thermal correction to Energy | 0.638376 |
| Thermal correction to Enthalpy | 0.639321 |
| Thermal correction to Gibbs energy | 0.544287 |
