| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)O[C@H](C)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)[C@@H]4COc5ccccc5O4 |
| Molar mass | 494.2655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22242 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.665014 |
| InChI | InChI=1/C28H36N3O5/c1-19-7-9-21(10-8-19)35-20(2)15-30-26(32)22-16-31(18-28(22)11-13-29-14-12-28)27(33)25-17-34-23-5-3-4-6-24(23)36-25/h3-10,20,22,25H,11-18,29H2,1-2H3,(H,30,32)/t20-,22-,25+/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1618.089051 |
| Input SMILES | C[C@@H](Oc1ccc(cc1)C)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@@H]1COc2c(O1)cccc2 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C28H36N3O5/c1-19-7-9-21(10-8-19)35-20(2)15-30-26(32)22-16-31(18-28(22)11-13-29-14-12-28)27(33)25-17-34-23-5-3-4-6-24(23)36-25/h3-10,20,22,25H,11-18,29H2,1-2H3,(H,30,32)/t20-,22-,25+/m1/s1 |
| Total Energy | -1618.057788 |
| Entropy | 3.404125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.056844 |
| Standard InChI Key | InChIKey=DGWNXMWHALPNSU-LFAGZIFBSA-N |
| Final Isomeric SMILES | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C@@H]3COc4ccccc4O3)Oc5ccc(C)cc5 |
| SMILES | C[C@@H](Oc1ccc(cc1)C)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C@@H]1COc2c(O1)cccc2 |
| Gibbs energy | -1618.158338 |
| Thermal correction to Energy | 0.696276 |
| Thermal correction to Enthalpy | 0.69722 |
| Thermal correction to Gibbs energy | 0.595726 |
