GENERAL INFO

Title: 000253361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O4S
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: -1287.53644720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7181 -4.6288 2.5146 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8427 -117.3375 -121.8989 25.1910 3.9348 -4.8088

JOB |

Energies

Energy Value Units
SCF Done: -1287.53640709 Eh
Zero-point correction 0.211853 Eh
Thermal correction to Energy 0.230344 Eh
Thermal correction to Enthalpy 0.231288 Eh
Thermal correction to Gibbs Free Energy 0.162699 Eh
Sum of electronic and zero-point Energies -1287.324554 Eh
Sum of electronic and thermal Energies -1287.306063 Eh
Sum of electronic and thermal Enthalpies -1287.305119 Eh
Sum of electronic and thermal Free Energies -1287.373708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 -4.3696 -3.0282 5.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2863 -127.7880 -121.1248 -21.1785 -0.2829 4.5735

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