GENERAL INFO

Title: 000153460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 5 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: -1741.88799937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3482 1.9288 3.0497 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6361 -176.5890 -181.6699 15.2486 -13.5115 -9.1735

JOB |

Energies

Energy Value Units
SCF Done: -1741.88796999 Eh
Zero-point correction 0.321785 Eh
Thermal correction to Energy 0.347248 Eh
Thermal correction to Enthalpy 0.348192 Eh
Thermal correction to Gibbs Free Energy 0.261515 Eh
Sum of electronic and zero-point Energies -1741.566185 Eh
Sum of electronic and thermal Energies -1741.540722 Eh
Sum of electronic and thermal Enthalpies -1741.539778 Eh
Sum of electronic and thermal Free Energies -1741.626455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4259 1.0237 -3.3826 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9639 -176.8255 -185.8083 -21.4701 -11.6508 6.5814

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