GENERAL INFO

Title: 000037978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 1 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: -1423.50431968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8287 2.6337 -0.6268 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7701 -103.9923 -116.5701 19.0749 1.0724 -7.2656

JOB |

Energies

Energy Value Units
SCF Done: -1423.50429567 Eh
Zero-point correction 0.221296 Eh
Thermal correction to Energy 0.238585 Eh
Thermal correction to Enthalpy 0.239529 Eh
Thermal correction to Gibbs Free Energy 0.171207 Eh
Sum of electronic and zero-point Energies -1423.282999 Eh
Sum of electronic and thermal Energies -1423.265710 Eh
Sum of electronic and thermal Enthalpies -1423.264766 Eh
Sum of electronic and thermal Free Energies -1423.333089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5348 -0.2947 -1.6583 3.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0114 -121.0783 -109.6082 -2.4042 -7.5118 5.0518

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