GENERAL INFO

Title: 000096281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 2 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: -1452.00923613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7742 5.0045 -0.8307 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2431 -102.7981 -105.0025 11.1306 3.8035 -3.6811

JOB |

Energies

Energy Value Units
SCF Done: -1452.00925451 Eh
Zero-point correction 0.140240 Eh
Thermal correction to Energy 0.155581 Eh
Thermal correction to Enthalpy 0.156525 Eh
Thermal correction to Gibbs Free Energy 0.097803 Eh
Sum of electronic and zero-point Energies -1451.869015 Eh
Sum of electronic and thermal Energies -1451.853674 Eh
Sum of electronic and thermal Enthalpies -1451.852730 Eh
Sum of electronic and thermal Free Energies -1451.911452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 -5.0974 0.2749 5.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1492 -100.6852 -105.2094 -10.7172 -5.9415 -1.4119

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