GENERAL INFO

Title: 000042979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 5 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: -1516.22466298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 4.8052 -3.1395 5.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5846 -135.1039 -158.1574 22.8250 17.8594 -7.1078

JOB |

Energies

Energy Value Units
SCF Done: -1516.22461360 Eh
Zero-point correction 0.261895 Eh
Thermal correction to Energy 0.284840 Eh
Thermal correction to Enthalpy 0.285784 Eh
Thermal correction to Gibbs Free Energy 0.203541 Eh
Sum of electronic and zero-point Energies -1515.962719 Eh
Sum of electronic and thermal Energies -1515.939774 Eh
Sum of electronic and thermal Enthalpies -1515.938829 Eh
Sum of electronic and thermal Free Energies -1516.021073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -5.3591 -2.0447 5.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5645 -133.7255 -158.9418 17.9508 -23.2208 2.4439

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