GENERAL INFO

Title: 000271101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4S
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: -1157.43344968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 3.6332 -1.2922 3.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9361 -109.3326 -98.5954 -5.1626 6.4889 3.2410

JOB |

Energies

Energy Value Units
SCF Done: -1157.43349019 Eh
Zero-point correction 0.205632 Eh
Thermal correction to Energy 0.223026 Eh
Thermal correction to Enthalpy 0.223970 Eh
Thermal correction to Gibbs Free Energy 0.158359 Eh
Sum of electronic and zero-point Energies -1157.227859 Eh
Sum of electronic and thermal Energies -1157.210464 Eh
Sum of electronic and thermal Enthalpies -1157.209520 Eh
Sum of electronic and thermal Free Energies -1157.275131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -2.8575 -2.6520 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3045 -105.1543 -105.2214 0.7749 -3.0337 -7.0207

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