GENERAL INFO

Title: 000178728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 7 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: -1013.29893666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6610 -1.6542 0.5455 11.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6768 -85.4215 -84.5782 14.5548 -17.6463 -7.6085

JOB |

Energies

Energy Value Units
SCF Done: -1013.29896037 Eh
Zero-point correction 0.145780 Eh
Thermal correction to Energy 0.159528 Eh
Thermal correction to Enthalpy 0.160472 Eh
Thermal correction to Gibbs Free Energy 0.104550 Eh
Sum of electronic and zero-point Energies -1013.153181 Eh
Sum of electronic and thermal Energies -1013.139432 Eh
Sum of electronic and thermal Enthalpies -1013.138488 Eh
Sum of electronic and thermal Free Energies -1013.194410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6351 1.9066 0.0476 11.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0639 -79.4182 -92.9012 25.2623 -0.0121 0.0536

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