GENERAL INFO

Title: 000198253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120449
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: -759.359139281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3593 0.7533 -0.3092 0.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3495 -54.0537 -49.4198 -5.1177 8.2994 2.0075

JOB |

Energies

Energy Value Units
SCF Done: -759.359071305 Eh
Zero-point correction 0.113965 Eh
Thermal correction to Energy 0.122084 Eh
Thermal correction to Enthalpy 0.123028 Eh
Thermal correction to Gibbs Free Energy 0.079527 Eh
Sum of electronic and zero-point Energies -759.245106 Eh
Sum of electronic and thermal Energies -759.236988 Eh
Sum of electronic and thermal Enthalpies -759.236043 Eh
Sum of electronic and thermal Free Energies -759.279544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 0.6991 -0.4980 0.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3654 -52.1423 -49.3317 -1.4799 8.3920 1.4741

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