| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Oc1ccccc1C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@H]4CN(CCO4)C |
| Molar mass | 459.26075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92312 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.635046 |
| InChI | InChI=1/C24H35N4O5/c1-17(29)33-21-6-4-3-5-19(21)23(31)28-15-20(24(16-28)7-9-25-10-8-24)22(30)26-13-18-14-27(2)11-12-32-18/h3-6,18,20H,7-16,25H2,1-2H3,(H,26,30)/t18-,20-/m0/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1520.540801 |
| Input SMILES | CN1CCO[C@H](C1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1OC(=O)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C24H35N4O5/c1-17(29)33-21-6-4-3-5-19(21)23(31)28-15-20(24(16-28)7-9-25-10-8-24)22(30)26-13-18-14-27(2)11-12-32-18/h3-6,18,20H,7-16,25H2,1-2H3,(H,26,30)/t18-,20-/m0/s1 |
| Total Energy | -1520.511441 |
| Entropy | 3.140466D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.510497 |
| Standard InChI Key | InChIKey=WNDQRJDKCITHTD-ICSRJNTNSA-N |
| Final Isomeric SMILES | CN1CCO[C@@H](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][CH][CH][C]4OC(C)=O)C1 |
| SMILES | CN1CCO[C@H](C1)C[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][CH][C]1OC(=O)C |
| Gibbs energy | -1520.60413 |
| Thermal correction to Energy | 0.664405 |
| Thermal correction to Enthalpy | 0.66535 |
| Thermal correction to Gibbs energy | 0.571717 |
