GENERAL INFO

Title: 000073238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 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: -702.407948187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7921 0.7215 -0.0006 1.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3430 -56.0050 -58.4880 -0.7979 0.0039 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -702.407958360 Eh
Zero-point correction 0.124278 Eh
Thermal correction to Energy 0.132868 Eh
Thermal correction to Enthalpy 0.133813 Eh
Thermal correction to Gibbs Free Energy 0.091275 Eh
Sum of electronic and zero-point Energies -702.283681 Eh
Sum of electronic and thermal Energies -702.275090 Eh
Sum of electronic and thermal Enthalpies -702.274146 Eh
Sum of electronic and thermal Free Energies -702.316683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8494 -0.6529 -0.0006 1.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4582 -56.2975 -58.4880 0.9125 -0.0039 -0.0002

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