GENERAL INFO

Title: 000002082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 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: -1177.97660435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2198 4.9254 -1.0989 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1044 -109.0079 -115.4604 12.1183 -14.5018 -4.0116

JOB |

Energies

Energy Value Units
SCF Done: -1177.97659753 Eh
Zero-point correction 0.257101 Eh
Thermal correction to Energy 0.275078 Eh
Thermal correction to Enthalpy 0.276023 Eh
Thermal correction to Gibbs Free Energy 0.207948 Eh
Sum of electronic and zero-point Energies -1177.719497 Eh
Sum of electronic and thermal Energies -1177.701519 Eh
Sum of electronic and thermal Enthalpies -1177.700575 Eh
Sum of electronic and thermal Free Energies -1177.768650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1971 -4.5634 2.1673 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5455 -108.0298 -117.1548 19.4589 3.3405 -1.9567

Report data Creative Commons License
This HTML file Creative Commons License