GENERAL INFO

Title: 000112514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 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: -1777.95420550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2852 4.3090 0.3304 6.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6314 -163.4101 -180.1208 7.4488 21.2538 -13.1455

JOB |

Energies

Energy Value Units
SCF Done: -1777.95425883 Eh
Zero-point correction 0.306963 Eh
Thermal correction to Energy 0.334710 Eh
Thermal correction to Enthalpy 0.335654 Eh
Thermal correction to Gibbs Free Energy 0.245362 Eh
Sum of electronic and zero-point Energies -1777.647296 Eh
Sum of electronic and thermal Energies -1777.619549 Eh
Sum of electronic and thermal Enthalpies -1777.618605 Eh
Sum of electronic and thermal Free Energies -1777.708897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3063 4.2881 0.2628 6.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5664 -164.7004 -175.8848 -7.9267 21.2771 12.8595

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