GENERAL INFO

Title: 000093176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 2 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: -759.364121701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5115 -0.3302 -0.8197 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0991 -56.0410 -57.0156 9.0892 -0.4625 -0.3666

JOB |

Energies

Energy Value Units
SCF Done: -759.364094566 Eh
Zero-point correction 0.113945 Eh
Thermal correction to Energy 0.122042 Eh
Thermal correction to Enthalpy 0.122986 Eh
Thermal correction to Gibbs Free Energy 0.080187 Eh
Sum of electronic and zero-point Energies -759.250149 Eh
Sum of electronic and thermal Energies -759.242052 Eh
Sum of electronic and thermal Enthalpies -759.241108 Eh
Sum of electronic and thermal Free Energies -759.283908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5346 -0.3656 0.7601 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8487 -55.4549 -56.8566 -9.0928 -0.0128 0.8073

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