GENERAL INFO

Title: 000262100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4S
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: -1078.93614360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9619 0.1143 -3.3821 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6421 -89.2423 -96.0171 13.1260 -16.4636 -1.1003

JOB |

Energies

Energy Value Units
SCF Done: -1078.93611275 Eh
Zero-point correction 0.150678 Eh
Thermal correction to Energy 0.165573 Eh
Thermal correction to Enthalpy 0.166518 Eh
Thermal correction to Gibbs Free Energy 0.106231 Eh
Sum of electronic and zero-point Energies -1078.785435 Eh
Sum of electronic and thermal Energies -1078.770539 Eh
Sum of electronic and thermal Enthalpies -1078.769595 Eh
Sum of electronic and thermal Free Energies -1078.829882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 -1.7976 2.8295 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3662 -88.7052 -96.7529 -19.5594 5.4852 3.1510

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