GENERAL INFO

Title: 000091596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 3 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: -1513.51737610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 -2.9577 -2.9295 4.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3989 -103.6396 -116.7462 12.3612 13.3172 0.4268

JOB |

Energies

Energy Value Units
SCF Done: -1513.51738109 Eh
Zero-point correction 0.200837 Eh
Thermal correction to Energy 0.218902 Eh
Thermal correction to Enthalpy 0.219846 Eh
Thermal correction to Gibbs Free Energy 0.152690 Eh
Sum of electronic and zero-point Energies -1513.316544 Eh
Sum of electronic and thermal Energies -1513.298480 Eh
Sum of electronic and thermal Enthalpies -1513.297535 Eh
Sum of electronic and thermal Free Energies -1513.364691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9947 2.6603 -3.1446 4.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5636 -102.9122 -114.0771 9.7409 -12.9244 -3.1787

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