GENERAL INFO

Title: 000059854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 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: -1682.27524144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6520 -1.9622 -2.8514 5.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2098 -130.6053 -125.3057 10.9092 -20.8966 1.8831

JOB |

Energies

Energy Value Units
SCF Done: -1682.27524552 Eh
Zero-point correction 0.161453 Eh
Thermal correction to Energy 0.180072 Eh
Thermal correction to Enthalpy 0.181017 Eh
Thermal correction to Gibbs Free Energy 0.112027 Eh
Sum of electronic and zero-point Energies -1682.113793 Eh
Sum of electronic and thermal Energies -1682.095173 Eh
Sum of electronic and thermal Enthalpies -1682.094229 Eh
Sum of electronic and thermal Free Energies -1682.163219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6074 -1.9451 2.9189 5.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9260 -131.0435 -125.8673 -11.2966 -19.8711 -1.4308

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