GENERAL INFO

Title: 000078306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 4 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: -1549.32025365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8392 0.3032 -3.9332 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3498 -98.7920 -112.3266 -2.8129 3.8186 10.5248

JOB |

Energies

Energy Value Units
SCF Done: -1549.32022899 Eh
Zero-point correction 0.169692 Eh
Thermal correction to Energy 0.188284 Eh
Thermal correction to Enthalpy 0.189228 Eh
Thermal correction to Gibbs Free Energy 0.119602 Eh
Sum of electronic and zero-point Energies -1549.150537 Eh
Sum of electronic and thermal Energies -1549.131945 Eh
Sum of electronic and thermal Enthalpies -1549.131001 Eh
Sum of electronic and thermal Free Energies -1549.200627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7874 0.2680 3.9465 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5639 -95.8049 -108.9181 1.2706 -4.9359 8.4169

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