| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c[nH]c5c4cc(cc5)C |
| Molar mass | 487.3073 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.40826 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.703748 |
| InChI | InChI=1/C30H39N4O2/c1-3-24(22-7-5-4-6-8-22)29(36)34-19-26(30(20-34)12-15-31-16-13-30)28(35)32-14-11-23-18-33-27-10-9-21(2)17-25(23)27/h4-10,17-18,24,26,33H,3,11-16,19-20,31H2,1-2H3,(H,32,35)/t24-,26-/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1525.427527 |
| Input SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1c[nH]c2c1cc(C)cc2)c1ccccc1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C30H39N4O2/c1-3-24(22-7-5-4-6-8-22)29(36)34-19-26(30(20-34)12-15-31-16-13-30)28(35)32-14-11-23-18-33-27-10-9-21(2)17-25(23)27/h4-10,17-18,24,26,33H,3,11-16,19-20,31H2,1-2H3,(H,32,35)/t24-,26-/m0/s1 |
| Total Energy | -1525.395499 |
| Entropy | 3.412410D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1525.394554 |
| Standard InChI Key | InChIKey=WJNWUGTUMVWVRU-AHWVRZQESA-N |
| Final Isomeric SMILES | CC[C@H](C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(C)cc23)C4(CC[NH2]CC4)C1)c5ccccc5 |
| SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1c[nH]c2c1cc(C)cc2)c1ccccc1 |
| Gibbs energy | -1525.496295 |
| Thermal correction to Energy | 0.735777 |
| Thermal correction to Enthalpy | 0.736721 |
| Thermal correction to Gibbs energy | 0.634981 |
