retrievium

C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=C3C(=O)[C@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[NH+](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=C3C(=O)[C@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
Molar mass	458.19273
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	10.15711
Number of basis functions	551
Zero Point Vibrational Energy	0.542686
InChI	InChI=1/C23H28N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,26-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23+/m0/s1/f/h24H2
Number of occupied orbitals	121
Energy at 0K	-1573.892879
Input SMILES	C[NH+]([C@@H]1C(=O)C(=C([C@]2([C@H]1C[C@@H]1Cc3c(C(=C1C2=O)O)c(O)ccc3N(C)C)O)O)C(=O)N)C
Number of orbitals	551
Number of virtual orbitals	430
Standard InChI	InChI=1S/C23H28N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,26-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23+/m0/s1
Total Energy	-1573.864189
Entropy	2.968808D-04
Number of imaginary frequencies	0
Enthalpy	-1573.863245
Standard InChI Key	InChIKey=MDIZRHCLGQFGNS-XDZLDNBXSA-N
Final Isomeric SMILES	CN(C)[C]1[CH][CH][C](O)[C]2[C]1C[C@H]3C[C@H]4[C@H]([NH](C)C)C(=O)[C]([C](N)[O])[C](O)[C@]4(O)C(=O)C3=C2O
SMILES	C[NH]([C@@H]1[C](=O)[C]([C]([OH])[C@]2([C@H]1C[C@@H]1C[C]3[C]([C]([CH][CH][C]3N(C)C)O)C(=C1C2=O)O)O)[C]([O])[NH2])C
Gibbs energy	-1573.95176
Thermal correction to Energy	0.571376
Thermal correction to Enthalpy	0.572321
Thermal correction to Gibbs energy	0.483805