GENERAL INFO

Title: 000031726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 6 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: -1515.38468249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3233 0.5298 4.2607 4.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8177 -142.6051 -155.9477 -1.6358 10.4877 7.8569

JOB |

Energies

Energy Value Units
SCF Done: -1515.38467310 Eh
Zero-point correction 0.254059 Eh
Thermal correction to Energy 0.277536 Eh
Thermal correction to Enthalpy 0.278480 Eh
Thermal correction to Gibbs Free Energy 0.196599 Eh
Sum of electronic and zero-point Energies -1515.130614 Eh
Sum of electronic and thermal Energies -1515.107138 Eh
Sum of electronic and thermal Enthalpies -1515.106193 Eh
Sum of electronic and thermal Free Energies -1515.188075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3590 -0.5777 -4.2346 4.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8679 -142.6658 -155.7515 2.0088 -9.2595 7.0190

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