GENERAL INFO

Title: 000129769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 4 S 1
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: -1341.81385342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9398 0.1706 -1.4983 8.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9789 -103.5873 -126.6300 -15.7634 2.1352 -8.9261

JOB |

Energies

Energy Value Units
SCF Done: -1341.81382751 Eh
Zero-point correction 0.207044 Eh
Thermal correction to Energy 0.225188 Eh
Thermal correction to Enthalpy 0.226132 Eh
Thermal correction to Gibbs Free Energy 0.160968 Eh
Sum of electronic and zero-point Energies -1341.606783 Eh
Sum of electronic and thermal Energies -1341.588639 Eh
Sum of electronic and thermal Enthalpies -1341.587695 Eh
Sum of electronic and thermal Free Energies -1341.652860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3898 7.6841 -0.7472 8.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6145 -108.9014 -127.9963 15.5377 -4.6259 -2.0829

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