GENERAL INFO

Title: 000005987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 N 1 O 3 S 1
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: -679.701498694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8979 0.4318 2.2704 4.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3697 -41.7788 -37.3638 -3.5165 -1.4039 1.4476

JOB |

Energies

Energy Value Units
SCF Done: -679.701511310 Eh
Zero-point correction 0.044956 Eh
Thermal correction to Energy 0.051668 Eh
Thermal correction to Enthalpy 0.052612 Eh
Thermal correction to Gibbs Free Energy 0.015048 Eh
Sum of electronic and zero-point Energies -679.656556 Eh
Sum of electronic and thermal Energies -679.649843 Eh
Sum of electronic and thermal Enthalpies -679.648899 Eh
Sum of electronic and thermal Free Energies -679.686463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4488 2.7916 -0.9204 4.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1953 -37.9651 -36.4996 -0.4648 5.9474 1.2816

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