| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1CCNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccccc4OC |
| Molar mass | 452.25493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27847 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.622216 |
| InChI | InChI=1/C26H34N3O4/c1-32-22-9-5-3-7-19(22)11-14-28-24(30)21-17-29(18-26(21)12-15-27-16-13-26)25(31)20-8-4-6-10-23(20)33-2/h3-10,21H,11-18,27H2,1-2H3,(H,28,30)/t21-/m1/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1466.365381 |
| Input SMILES | COc1ccccc1CCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1OC |
| Number of orbitals | 563 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C26H34N3O4/c1-32-22-9-5-3-7-19(22)11-14-28-24(30)21-17-29(18-26(21)12-15-27-16-13-26)25(31)20-8-4-6-10-23(20)33-2/h3-10,21H,11-18,27H2,1-2H3,(H,28,30)/t21-/m1/s1 |
| Total Energy | -1466.335883 |
| Entropy | 3.212578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1466.334939 |
| Standard InChI Key | InChIKey=WJHPFTBTBDQHJV-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][CH][CH][C]4OC |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1CC[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][CH][C]1OC |
| Gibbs energy | -1466.430722 |
| Thermal correction to Energy | 0.651714 |
| Thermal correction to Enthalpy | 0.652658 |
| Thermal correction to Gibbs energy | 0.556875 |
