GENERAL INFO

Title: 000217619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4OS
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: -963.048010725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 1.8709 -0.4518 2.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3784 -94.6839 -84.4011 -4.7354 -1.1417 2.5318

JOB |

Energies

Energy Value Units
SCF Done: -963.048011885 Eh
Zero-point correction 0.151936 Eh
Thermal correction to Energy 0.163666 Eh
Thermal correction to Enthalpy 0.164611 Eh
Thermal correction to Gibbs Free Energy 0.113088 Eh
Sum of electronic and zero-point Energies -962.896076 Eh
Sum of electronic and thermal Energies -962.884345 Eh
Sum of electronic and thermal Enthalpies -962.883401 Eh
Sum of electronic and thermal Free Energies -962.934924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5133 -2.0262 0.0077 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8350 -96.0064 -83.9976 1.4842 -0.0039 0.0130

Report data Creative Commons License
This HTML file Creative Commons License