GENERAL INFO

Title: 000179436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 1 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: -1004.66006075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -5.0359 2.6790 5.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5410 -94.8606 -92.7515 -7.3518 9.6193 -2.0622

JOB |

Energies

Energy Value Units
SCF Done: -1004.66004857 Eh
Zero-point correction 0.221137 Eh
Thermal correction to Energy 0.237429 Eh
Thermal correction to Enthalpy 0.238373 Eh
Thermal correction to Gibbs Free Energy 0.175822 Eh
Sum of electronic and zero-point Energies -1004.438912 Eh
Sum of electronic and thermal Energies -1004.422619 Eh
Sum of electronic and thermal Enthalpies -1004.421675 Eh
Sum of electronic and thermal Free Energies -1004.484226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0948 -5.5458 -1.4545 5.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1647 -96.0552 -93.1683 10.1610 8.7004 2.7446

Report data Creative Commons License
This HTML file Creative Commons License