GENERAL INFO

Title: 000085294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 1 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: -740.675368031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 -0.7601 -0.8989 1.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7460 -55.4866 -59.5107 -17.3101 -2.7416 -1.8358

JOB |

Energies

Energy Value Units
SCF Done: -740.675362843 Eh
Zero-point correction 0.145524 Eh
Thermal correction to Energy 0.156227 Eh
Thermal correction to Enthalpy 0.157171 Eh
Thermal correction to Gibbs Free Energy 0.107880 Eh
Sum of electronic and zero-point Energies -740.529839 Eh
Sum of electronic and thermal Energies -740.519136 Eh
Sum of electronic and thermal Enthalpies -740.518192 Eh
Sum of electronic and thermal Free Energies -740.567483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 0.9406 0.6600 1.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8506 -58.3792 -58.3545 17.0462 -2.4397 -2.0708

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