GENERAL INFO

Title: 000126702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 8 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2182.54096181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4473 1.0102 0.0521 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8723 -176.5063 -199.0578 -32.6546 -15.8104 -10.8489

JOB |

Energies

Energy Value Units
SCF Done: -2182.54096118 Eh
Zero-point correction 0.370027 Eh
Thermal correction to Energy 0.400519 Eh
Thermal correction to Enthalpy 0.401463 Eh
Thermal correction to Gibbs Free Energy 0.304923 Eh
Sum of electronic and zero-point Energies -2182.170935 Eh
Sum of electronic and thermal Energies -2182.140442 Eh
Sum of electronic and thermal Enthalpies -2182.139498 Eh
Sum of electronic and thermal Free Energies -2182.236038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6084 -3.1254 0.7426 3.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0167 -188.1035 -194.0822 28.5366 -1.6850 -23.7052

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