GENERAL INFO

Title: 000027564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -1082.95032196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4608 -0.3616 0.8858 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4369 -111.1377 -112.3751 4.2003 -4.3991 2.9335

JOB |

Energies

Energy Value Units
SCF Done: -1082.95030578 Eh
Zero-point correction 0.267454 Eh
Thermal correction to Energy 0.282851 Eh
Thermal correction to Enthalpy 0.283795 Eh
Thermal correction to Gibbs Free Energy 0.221867 Eh
Sum of electronic and zero-point Energies -1082.682852 Eh
Sum of electronic and thermal Energies -1082.667455 Eh
Sum of electronic and thermal Enthalpies -1082.666510 Eh
Sum of electronic and thermal Free Energies -1082.728438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4293 1.0294 0.0963 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5955 -114.6970 -109.0456 4.3210 -0.9296 0.8792

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