GENERAL INFO

Title: 000252917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3S
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: -1140.65466419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -4.0249 0.7228 4.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5862 -104.8721 -125.3981 13.1543 -2.3553 -2.7022

JOB |

Energies

Energy Value Units
SCF Done: -1140.65463708 Eh
Zero-point correction 0.245308 Eh
Thermal correction to Energy 0.261553 Eh
Thermal correction to Enthalpy 0.262497 Eh
Thermal correction to Gibbs Free Energy 0.200180 Eh
Sum of electronic and zero-point Energies -1140.409329 Eh
Sum of electronic and thermal Energies -1140.393084 Eh
Sum of electronic and thermal Enthalpies -1140.392140 Eh
Sum of electronic and thermal Free Energies -1140.454457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3183 -4.1903 0.0068 4.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0707 -103.1197 -125.7066 12.4757 -0.0125 0.0129

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