GENERAL INFO

Title: 000003174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 2 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: -1157.34476268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5972 -0.3774 -2.3611 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7579 -62.7797 -71.9943 1.5049 -1.5061 4.4033

JOB |

Energies

Energy Value Units
SCF Done: -1157.34472988 Eh
Zero-point correction 0.110785 Eh
Thermal correction to Energy 0.121562 Eh
Thermal correction to Enthalpy 0.122506 Eh
Thermal correction to Gibbs Free Energy 0.072377 Eh
Sum of electronic and zero-point Energies -1157.233945 Eh
Sum of electronic and thermal Energies -1157.223168 Eh
Sum of electronic and thermal Enthalpies -1157.222224 Eh
Sum of electronic and thermal Free Energies -1157.272353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7307 -0.2132 -2.1674 4.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7719 -62.9734 -71.6060 2.7156 -0.4796 4.8645

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