GENERAL INFO

Title: 000063552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 5 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: -1779.10010936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6510 1.0694 0.7760 7.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1695 -182.6849 -167.9685 5.3909 -27.3118 -2.8416

JOB |

Energies

Energy Value Units
SCF Done: -1779.10010545 Eh
Zero-point correction 0.320649 Eh
Thermal correction to Energy 0.346583 Eh
Thermal correction to Enthalpy 0.347527 Eh
Thermal correction to Gibbs Free Energy 0.261025 Eh
Sum of electronic and zero-point Energies -1778.779456 Eh
Sum of electronic and thermal Energies -1778.753522 Eh
Sum of electronic and thermal Enthalpies -1778.752578 Eh
Sum of electronic and thermal Free Energies -1778.839081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6178 -1.2656 0.8008 7.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6224 -182.7357 -168.2269 3.1442 27.3951 1.8989

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