GENERAL INFO

Title: 000055568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6 O 10 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: -2340.35287268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8720 0.0224 -3.8088 7.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1544 -177.8725 -195.2287 16.2869 -2.2049 -7.2818

JOB |

Energies

Energy Value Units
SCF Done: -2340.35281798 Eh
Zero-point correction 0.288569 Eh
Thermal correction to Energy 0.320076 Eh
Thermal correction to Enthalpy 0.321020 Eh
Thermal correction to Gibbs Free Energy 0.220418 Eh
Sum of electronic and zero-point Energies -2340.064249 Eh
Sum of electronic and thermal Energies -2340.032742 Eh
Sum of electronic and thermal Enthalpies -2340.031798 Eh
Sum of electronic and thermal Free Energies -2340.132400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6025 3.2784 2.7198 7.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6889 -180.3910 -192.4297 -9.1124 12.1267 -8.6555

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