GENERAL INFO

Title: 000006649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 5 S 2
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: -1855.08912343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.3453 -0.0001 0.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5312 -148.2662 -157.2327 -0.0177 58.6469 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1855.08912105 Eh
Zero-point correction 0.258085 Eh
Thermal correction to Energy 0.283511 Eh
Thermal correction to Enthalpy 0.284455 Eh
Thermal correction to Gibbs Free Energy 0.197013 Eh
Sum of electronic and zero-point Energies -1854.831036 Eh
Sum of electronic and thermal Energies -1854.805610 Eh
Sum of electronic and thermal Enthalpies -1854.804666 Eh
Sum of electronic and thermal Free Energies -1854.892108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.3453 0.0000 0.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0904 -148.0153 -159.6737 -0.0131 -57.8268 -0.0029

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