GENERAL INFO

Title: 000289721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O4S
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: -1155.04573239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 1.9253 1.1116 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3914 -72.3749 -102.3144 10.1119 -8.0374 -2.2588

JOB |

Energies

Energy Value Units
SCF Done: -1155.04570061 Eh
Zero-point correction 0.162860 Eh
Thermal correction to Energy 0.177819 Eh
Thermal correction to Enthalpy 0.178763 Eh
Thermal correction to Gibbs Free Energy 0.121057 Eh
Sum of electronic and zero-point Energies -1154.882840 Eh
Sum of electronic and thermal Energies -1154.867882 Eh
Sum of electronic and thermal Enthalpies -1154.866938 Eh
Sum of electronic and thermal Free Energies -1154.924643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4454 -1.8536 1.1891 2.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9665 -73.8084 -103.2145 12.5034 8.5415 1.4018

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