| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C(=c2cc(ccc2=[NH+]1)C#N)CCNC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)C5(CCCCC5)C |
| Molar mass | 491.32603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25125 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.730759 |
| InChI | InChI=1/C29H41N5O2/c1-20-22(23-16-21(17-30)6-7-25(23)33-20)8-13-32-26(35)24-18-34(19-29(24)11-14-31-15-12-29)27(36)28(2)9-4-3-5-10-28/h6-7,16,20,24,33H,3-5,8-15,18-19,31H2,1-2H3,(H,32,35)/t20-,24+/m1/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1542.853813 |
| Input SMILES | N#Cc1ccc2=[NH+][C@@H](C(=c2c1)CCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)C1(C)CCCCC1)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C29H41N5O2/c1-20-22(23-16-21(17-30)6-7-25(23)33-20)8-13-32-26(35)24-18-34(19-29(24)11-14-31-15-12-29)27(36)28(2)9-4-3-5-10-28/h6-7,16,20,24,33H,3-5,8-15,18-19,31H2,1-2H3,(H,32,35)/t20-,24+/m1/s1 |
| Total Energy | -1542.822063 |
| Entropy | 3.291699D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1542.821119 |
| Standard InChI Key | InChIKey=RAHAWUQFZGGJTN-YKSBVNFPSA-N |
| Final Isomeric SMILES | C[C@H]1N[C]2C=CC(=CC2=C1CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)C5(C)CCCCC5)C#N |
| SMILES | N#C[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCNC(=O)[C@@H]1CN(CC31CC[NH2]CC3)C(=O)C1(C)CCCCC1)[C@H]([NH]2)C |
| Gibbs energy | -1542.919261 |
| Thermal correction to Energy | 0.76251 |
| Thermal correction to Enthalpy | 0.763454 |
| Thermal correction to Gibbs energy | 0.665312 |
