GENERAL INFO

Title: 000199042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1004.42360482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1431 -0.1265 0.0012 0.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6852 -94.1157 -98.7671 22.5408 -0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1004.42360661 Eh
Zero-point correction 0.209871 Eh
Thermal correction to Energy 0.224333 Eh
Thermal correction to Enthalpy 0.225277 Eh
Thermal correction to Gibbs Free Energy 0.165148 Eh
Sum of electronic and zero-point Energies -1004.213736 Eh
Sum of electronic and thermal Energies -1004.199274 Eh
Sum of electronic and thermal Enthalpies -1004.198330 Eh
Sum of electronic and thermal Free Energies -1004.258459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1421 0.1276 -0.0012 0.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2124 -94.4568 -98.7670 -22.5052 0.0008 -0.0008

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