GENERAL INFO

Title: 000079515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1005.63821366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2134 4.4760 0.0178 6.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1857 -89.5007 -98.1355 -18.7178 -0.0468 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1005.63821807 Eh
Zero-point correction 0.232246 Eh
Thermal correction to Energy 0.247178 Eh
Thermal correction to Enthalpy 0.248122 Eh
Thermal correction to Gibbs Free Energy 0.187926 Eh
Sum of electronic and zero-point Energies -1005.405972 Eh
Sum of electronic and thermal Energies -1005.391040 Eh
Sum of electronic and thermal Enthalpies -1005.390096 Eh
Sum of electronic and thermal Free Energies -1005.450292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1704 -4.5162 0.0025 6.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3490 -90.8285 -98.1354 -20.7068 -0.0129 0.0016

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